2-methoxy-N-[2-methyl-3-({[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]carbamoyl}amino)phenyl]acetamide

• ChemBase编号: 487682
• 分子式: C16H22N6O3
• 平均质量: 346.38428
• 单一同位素质量: 346.17533859
• SMILES: n1nc([nH]c1CCNC(=O)Nc1c(c(NC(=O)COC)ccc1)C)C
• Canonical SMILES: COCC(=O)Nc1cccc(c1C)NC(=O)NCCc1nnc([nH]1)C
• InChI: InChI=1S/C16H22N6O3/c1-10-12(19-15(23)9-25-3)5-4-6-13(10)20-16(24)17-8-7-14-18-11(2)21-22-14/h4-6H,7-9H2,1-3H3,(H,19,23)(H2,17,20,24)(H,18,21,22)
• InChIKey: NOJFWGBSVFAELF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[2-methyl-3-({[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]carbamoyl}amino)phenyl]acetamide
• IUPAC传统名: 2-methoxy-N-[2-methyl-3-({[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]carbamoyl}amino)phenyl]acetamide
• 别名: 2-methoxy-N-{2-methyl-3-[({[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]amino}carbonyl)amino]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 10.653189
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.24406826
• LogD (pH = 7.4): -0.24333324
• Log P: -0.24310772
• 摩尔折射率: 97.1027 cm^3
• 极化性: 34.728703 Å^3
• 极化表面积: 121.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 0.44
• LOG S: -2.1
• 极化表面积: 121.03 Å^2
• 可自由旋转的化学键: 7